1-(2-(8-(dimethylamino)-3-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl)ethyl)cyclobutanecarbonitrile

ID: ALA4536065

Chembl Id: CHEMBL4536065

PubChem CID: 118662159

Max Phase: Preclinical

Molecular Formula: C24H33N3O

Molecular Weight: 379.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)C1(c2ccccc2)CCC2(CC1)CC(=O)N(CCC1(C#N)CCC1)C2

Standard InChI:  InChI=1S/C24H33N3O/c1-26(2)24(20-7-4-3-5-8-20)13-11-23(12-14-24)17-21(28)27(19-23)16-15-22(18-25)9-6-10-22/h3-5,7-8H,6,9-17,19H2,1-2H3

Standard InChI Key:  ZYUUMWBXZQRLNX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4536065

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 379.55

Molecular Weight (Monoisotopic): 379.2624

AlogP: 4.32

#Rotatable Bonds: 5

Polar Surface Area: 47.34

Molecular Species: BASE

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.93

CX LogP: 3.37

CX LogD: 0.88

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.77

Np Likeness Score: 0.26

References

1. Rosse G..  (2016)  Treatment of Pain with Spirocylic Cyclohexane Derivatives Having Dual Specificity for ORL-1 and μ-Opioid Receptors.,  7  (9): [PMID:27660683] [10.1021/acsmedchemlett.6b00277]

Source

Source(1):

• Scientific Literature